Reference: Paul W. Betteridge, J. Robert Carruthers, Keith Prout et al., (2003). CRYSTALS version 12: software for guided crystal structure analysis. Journal of Applied Crystallography, 36 (6), 1487.Citable link to this page:
Abstract: The determination of small-molecule structures from single-crystal X-ray data is being carried out by researchers with little or no crys- tallographic training. At the same time, completely automatic crystal structure analysis can still only be achieved under very favourable conditions. Many of the problems that cause automatic systems to fail could be resolved with suitable chemical insight, and until this is built- in, programs continue to need human guidance. CRYSTALS version 12 contains a modern crystallographic human-interface design, and novel strategies incorporating chemical knowledge and sensible crystallographic guidance into crystal structure analysis software.
|Peer Review status:||Peer reviewed|
|Digital Origin:||Born digital|
|Copyright Holder:||International Union of Crystallography|
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